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Development of a micro flow-through cell for high field NMR spectroscopy

Alam, Todd M.; McIntyre, Sarah K.

A highly transportable micro flow-through detection cell for nuclear magnetic resonance (NMR) spectroscopy has been designed, fabricated and tested. This flow-through cell allows for the direct coupling between liquid chromatography (LC) and gel permeation chromatography (GPC) resulting in the possibility of hyphenated LC-NMR and GPC-NMR. The advantage of the present flow cell design is that it is independent and unconnected to the detection probe electronics, is compatible with existing commercial high resolution NMR probes, and as such can be easily implemented at any NMR facility. Two different volumes were fabricated corresponding to between {approx}3.8 and 10 {micro}L detection volume. Examples of the performance of the cell on different NMR instruments, and using different NMR detection probes were demonstrated.

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TYPE SAND Report YEAR 2011
DOIOSTI

A nonlocal, ordinary, state-based plasticity model for peridynamics

Mitchell, John A.

An implicit time integration algorithm for a non-local, state-based, peridynamics plasticity model is developed. The flow rule was proposed in [3] without an integration strategy or yield criterion. This report addresses both of these issues and thus establishes the first ordinary, state-based peridynamics plasticity model. Integration of the flow rule follows along the lines of the classical theories of rate independent J{sub 2} plasticity. It uses elastic force state relations, an additive decomposition of the deformation state, an elastic force state domain, a flow rule, loading/un-loading conditions, and a consistency condition. Just as in local theories of plasticity (LTP), state variables are required. It is shown that the resulting constitutive model does not violate the 2nd law of thermodynamics. The report also develops a useful non-local yield criterion that depends upon the yield stress and horizon for the material. The modulus state for both the ordinary elastic material and aforementioned plasticity model is also developed and presented.

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TYPE SAND Report YEAR 2011
DOIOSTI

Environmental Management System (EMS) objectives & targets : annual results summary %3CU%2B2013%3E FY10

Waffelaert, Pascale S.; Vetter, Douglas W.

Sandia National Laboratory/New Mexico's (SNL/NM) Environmental Management System is the integrated approach for members of the workforce to identify and manage environmental risks. Each fiscal year (FY) significant environmental aspects are identified and the environmental programs associated with them are charged with the task of routinely monitoring and measuring the objectives and targets that are designed to mitigate the impact of SNL/NM's operations on the environment. An annual summary of the results achieved towards meeting established objectives and targets provides a connection to and rational for annually revised significant aspects. The purpose of this document is to summarize the results achieved and documented in FY2010.

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TYPE SAND Report YEAR 2011
DOIOSTI

Techniques to evaluate the importance of common cause degradation on reliability and safety of nuclear weapons

Darby, John

As the nuclear weapon stockpile ages, there is increased concern about common degradation ultimately leading to common cause failure of multiple weapons that could significantly impact reliability or safety. Current acceptable limits for the reliability and safety of a weapon are based on upper limits on the probability of failure of an individual item, assuming that failures among items are independent. We expanded the current acceptable limits to apply to situations with common cause failure. Then, we developed a simple screening process to quickly assess the importance of observed common degradation for both reliability and safety to determine if further action is necessary. The screening process conservatively assumes that common degradation is common cause failure. For a population with between 100 and 5000 items we applied the screening process and conclude the following. In general, for a reliability requirement specified in the Military Characteristics (MCs) for a specific weapon system, common degradation is of concern if more than 100(1-x)% of the weapons are susceptible to common degradation, where x is the required reliability expressed as a fraction. Common degradation is of concern for the safety of a weapon subsystem if more than 0.1% of the population is susceptible to common degradation. Common degradation is of concern for the safety of a weapon component or overall weapon system if two or more components/weapons in the population are susceptible to degradation. Finally, we developed a technique for detailed evaluation of common degradation leading to common cause failure for situations that are determined to be of concern using the screening process. The detailed evaluation requires that best estimates of common cause and independent failure probabilities be produced. Using these techniques, observed common degradation can be evaluated for effects on reliability and safety.

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TYPE SAND Report YEAR 2011
DOIOSTI

Isotope exchange kinetics in metal hydrides I : TPLUG model

Larson, Richard S.; James, Scott C.; Nilson, Robert H.

A one-dimensional isobaric reactor model is used to simulate hydrogen isotope exchange processes taking place during flow through a powdered palladium bed. This simple model is designed to serve primarily as a platform for the initial development of detailed chemical mechanisms that can then be refined with the aid of more complex reactor descriptions. The one-dimensional model is based on the Sandia in-house code TPLUG, which solves a transient set of governing equations including an overall mass balance for the gas phase, material balances for all of the gas-phase and surface species, and an ideal gas equation of state. An energy equation can also be solved if thermodynamic properties for all of the species involved are known. The code is coupled with the Chemkin package to facilitate the incorporation of arbitrary multistep reaction mechanisms into the simulations. This capability is used here to test and optimize a basic mechanism describing the surface chemistry at or near the interface between the gas phase and a palladium particle. The mechanism includes reversible dissociative adsorptions of the three gas-phase species on the particle surface as well as atomic migrations between the surface and the bulk. The migration steps are more general than those used previously in that they do not require simultaneous movement of two atoms in opposite directions; this makes possible the creation and destruction of bulk vacancies and thus allows the model to account for variations in the bulk stoichiometry with isotopic composition. The optimization code APPSPACK is used to adjust the mass-action rate constants so as to achieve the best possible fit to a given set of experimental data, subject to a set of rigorous thermodynamic constraints. When data for nearly isothermal and isobaric deuterium-to-hydrogen (D {yields} H) and hydrogen-to-deuterium (H {yields} D) exchanges are fitted simultaneously, results for the former are excellent, while those for the latter show pronounced deviations at long times. These discrepancies can be overcome by postulating the presence of a surface poison such as carbon monoxide, but this explanation is highly speculative. When the method is applied to D {yields} H exchanges intentionally poisoned by known amounts of CO, the fitting results are noticeably degraded from those for the nominally CO-free system but are still tolerable. When TPLUG is used to simulate a blowdown-type experiment, which is characterized by large and rapid changes in both pressure and temperature, discrepancies are even more apparent. Thus, it can be concluded that the best use of TPLUG is not in simulating realistic exchange scenarios, but in extracting preliminary estimates for the kinetic parameters from experiments in which variations in temperature and pressure are intentionally minimized.

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TYPE SAND Report YEAR 2011
DOIOSTI

TChem - A Software Toolkit for the Analysis of Complex Kinetic Models

Safta, Cosmin S.; Najm, H.N.

The TChem toolkit is a software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provide capabilities for thermodynamic properties based on NASA polynomials and species production/consumption rates. It incorporates methods that can selectively modify reaction parameters for sensitivity analysis. The library contains several functions that provide analytically computed Jacobian matrices necessary for the efficient time advancement and analysis of detailed kinetic models.

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TYPE SAND Report YEAR 2011
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False negative rate and other performance measures of a sponge-wipe surface sampling method for low contaminant concentrations

Krauter, Paula K.; Einfeld, Wayne E.

Recovery of spores from environmental surfaces is known to vary due to sampling methodology, techniques, spore size and characteristics, surface materials, and environmental conditions. A series of tests were performed to evaluate a new, validated sponge-wipe method. Specific factors evaluated were the effects of contaminant concentrations and surface materials on recovery efficiency (RE), false negative rate (FNR), limit of detection (LOD) - and the uncertainties of these quantities. Ceramic tile and stainless steel had the highest mean RE values (48.9 and 48.1%, respectively). Faux leather, vinyl tile, and painted wood had mean RE values of 30.3, 25.6, and 25.5, respectively, while plastic had the lowest mean RE (9.8%). Results show a roughly linear dependence of surface roughness on RE, where the smoothest surfaces have the highest mean RE values. REs were not influenced by the low spore concentrations tested (3 x 10{sup -3} to 1.86 CFU/cm{sup 2}). The FNR data were consistent with RE data, showing a trend of smoother surfaces resulting in higher REs and lower FNRs. Stainless steel generally had the lowest mean FNR (0.123) and plastic had the highest mean FNR (0.479). The LOD{sub 90} varied with surface material, from 0.015 CFU/cm{sup 2} on stainless steel up to 0.039 on plastic. Selecting sampling locations on the basis of surface roughness and using roughness to interpret spore recovery data can improve sampling. Further, FNR values, calculated as a function of concentration and surface material, can be used pre-sampling to calculate the numbers of samples for statistical sampling plans with desired performance, and post-sampling to calculate the confidence in characterization and clearance decisions.

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TYPE SAND Report YEAR 2011
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Results 67001–67200 of 96,771
Results 67001–67200 of 96,771